2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide

C29H26ClN9O3 — CID 126587051

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide (PubChem CID 126587051) has the molecular formula C29H26ClN9O3 and a molecular weight of 584.04 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide
• PubChem CID: 126587051
• Molecular Formula: C29H26ClN9O3
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide
• SMILES: CONc1ccc(NCCCNC(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)c2nonc12
• InChI: InChI=1S/C29H26ClN9O3/c1-41-36-21-14-13-20(27-28(21)38-42-37-27)31-15-8-16-32-22(40)17-39-29-23(25(35-39)18-9-4-2-5-10-18)24(30)26(33-34-29)19-11-6-3-7-12-19/h2-7,9-14,31,36H,8,15-17H2,1H3,(H,32,40)
• InChIKey: IDYQKZPTANBSMV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 144.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide?

The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide (CID 126587051) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide?

The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide is CONc1ccc(NCCCNC(=O)Cn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)c2nonc12.

What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide?

The InChIKey is IDYQKZPTANBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN9O3/c1-41-36-21-14-13-20(27-28(21)38-42-37-27)31-15-8-16-32-22(40)17-39-29-23(25(35-39)18-9-4-2-5-10-18)24(30)26(33-34-29)19-11-6-3-7-12-19/h2-7,9-14,31,36H,8,15-17H2,1H3,(H,32,40).

What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide?

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide has a molecular weight of 584.04 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[3-[[4-(methoxyamino)-2,1,3-benzoxadiazol-7-yl]amino]propyl]acetamide is sourced from PubChem (CID 126587051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).